7-cyclohexyl-2-[3-(thiophen-2-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 628683
• 分子式: C21H30N2O2S
• 平均质量: 374.5401
• 单一同位素质量: 374.20279921
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)CCc2sccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCCCC1)CCc1cccs1
• InChI: InChI=1S/C21H30N2O2S/c24-19(10-9-18-8-4-15-26-18)22-14-12-21(16-22)11-5-13-23(20(21)25)17-6-2-1-3-7-17/h4,8,15,17H,1-3,5-7,9-14,16H2
• InChIKey: BQYBENPGVHXTGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-[3-(thiophen-2-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-[3-(thiophen-2-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[3-(2-thienyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3600311
• LogD (pH = 7.4): 3.3600333
• Log P: 3.3600333
• 摩尔折射率: 104.2532 cm^3
• 极化性: 40.522514 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.76
• LOG S: -5.14
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4